Kaustubh Sawant

Hello ! I'm a chemical engineer trying to find solution for clean energy one atom at a time.

Currently, pursuing my PhD with Prof. Jeffrey Greeley at Purdue University. I work on developing design principles for novel catalysts and providing molecular level understanding for exciting new chemistries. I love doing research and pursue it like any other passion. I also love to cook and describe myself as a "खवैया".

Expert Engineer, Amateur soccer and tennis player, Beginner climber.

Professional CV and research summary.

Things I Can Do

• Density Functional Theory
• Molecular Dynamics
• Machine Learning
• Write code like an engineer
• Cook delicious food
• Drink coffee

Project Overview

Thermodynamic Formulism for Surface Science Experiments

• Developed a novel framework to make ab initio thermodynamic hull diagrams for ultra-high vacuum (UHV) surface science experiments including atomic layer deposition experiments.


• Proposed a scheme to bridge the gap between UHV experiments and industrially relevant reaction conditions.

Universal Properties of Metal-Supported Oxide Films

• Explained the mechanistic driving force for SMSI overlayer formation for reducible and irreducible oxides.


• Developed a generalized bonding model to explain scaling relationships in ultrathin oxide films, where BOC breaks down.


• Demonstrate the explanatory and predictive power of these relationships for several common ultrathin film systems.

Discovery of New Materials for Oxygen Reduction Reaction

• Predicted the existence of stable single atom and 2d metal oxide dopants that can enhance the activity and stability of Pt group catalysts for oxygen reduction reaction using explicit solvation models.


• Developed a local strain-based model to explain the enhancement in activity.

Film Generation Algorithm (fga)

• Developed an algorithm to minimize strain in non-pseudomorphic, periodic overlayer structures.


• Implemented as a python package and available to download using pip.

Publications

Contact Me

Coming sooon ...